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	hartrees
Energy at 0K	-193.980034
Energy at 298.15K	-193.988997
Nuclear repulsion energy	171.697561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	2959	0.00
2	A₁	1622	1474	0.00
3	A₁	1194	1085	0.00
4	A₁	1124	1021	0.00
5	A₁	640	581	0.00
6	A₂	3322	3019	0.00
7	A₂	1271	1155	0.00
8	A₂	907	825	0.00
9	B₁	3322	3018	0.00
10	B₁	1281	1164	0.00
11	B₁	1112	1011	0.00
12	B₁	315	286	0.00
13	B₂	3256	2958	43.38
14	B₂	1706	1550	2.17
15	B₂	1539	1399	0.11
16	B₂	1132	1029	5.57
17	B₂	970	881	34.76
18	E	3337	3032	32.66
18	E	3337	3032	32.66
19	E	3249	2952	34.32
19	E	3249	2952	34.32
20	E	1585	1440	1.17
20	E	1585	1440	1.17
21	E	1283	1165	2.41
21	E	1283	1165	2.41
22	E	1202	1092	0.32
22	E	1202	1092	0.32
23	E	955	868	9.77
23	E	955	868	9.77
24	E	842	765	0.66
24	E	842	765	0.66
25	E	332	302	0.14
25	E	332	302	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.759	1.261
C3	0.000	-0.759	1.261
C4	-0.759	0.000	-1.261
C5	0.759	0.000	-1.261
H6	0.903	1.258	1.560
H7	-0.903	1.258	1.560
H8	-0.903	-1.258	1.560
H9	0.903	-1.258	1.560
H10	-1.258	-0.903	-1.560
H11	-1.258	0.903	-1.560
H12	1.258	0.903	-1.560
H13	1.258	-0.903	-1.560

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4716	1.4716	1.4716	1.4716	2.1982	2.1982	2.1982	2.1982	2.1982	2.1982	2.1982	2.1982
C2	1.4716		1.5174	2.7406	2.7406	1.0745	1.0745	2.2298	2.2298	3.5075	3.0922	3.0922	3.5075
C3	1.4716	1.5174		2.7406	2.7406	2.2298	2.2298	1.0745	1.0745	3.0922	3.5075	3.5075	3.0922
C4	1.4716	2.7406	2.7406		1.5174	3.5075	3.0922	3.0922	3.5075	1.0745	1.0745	2.2298	2.2298
C5	1.4716	2.7406	2.7406	1.5174		3.0922	3.5075	3.5075	3.0922	2.2298	2.2298	1.0745	1.0745
H6	2.1982	1.0745	2.2298	3.5075	3.0922		1.8066	3.0972	2.5158	4.3678	3.8122	3.1603	3.8122
H7	2.1982	1.0745	2.2298	3.0922	3.5075	1.8066		2.5158	3.0972	3.8122	3.1603	3.8122	4.3678
H8	2.1982	2.2298	1.0745	3.0922	3.5075	3.0972	2.5158		1.8066	3.1603	3.8122	4.3678	3.8122
H9	2.1982	2.2298	1.0745	3.5075	3.0922	2.5158	3.0972	1.8066		3.8122	4.3678	3.8122	3.1603
H10	2.1982	3.5075	3.0922	1.0745	2.2298	4.3678	3.8122	3.1603	3.8122		1.8066	3.0972	2.5158
H11	2.1982	3.0922	3.5075	1.0745	2.2298	3.8122	3.1603	3.8122	4.3678	1.8066		2.5158	3.0972
H12	2.1982	3.0922	3.5075	2.2298	1.0745	3.1603	3.8122	4.3678	3.8122	3.0972	2.5158		1.8066
H13	2.1982	3.5075	3.0922	2.2298	1.0745	3.8122	4.3678	3.8122	3.1603	2.5158	3.0972	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.964	C1	C2	H6	118.562
C1	C2	H7	118.562	C1	C3	C2	58.964
C1	C3	H8	118.562	C1	C3	H9	118.562
C1	C4	C5	58.964	C1	C4	H10	118.562
C1	C4	H11	118.562	C1	C5	C4	58.964
C1	C5	H12	118.562	C1	C5	H13	118.562
C2	C1	C3	62.072	C2	C1	C4	137.238
C2	C1	C5	137.238	C2	C3	H8	117.681
C2	C3	H9	117.681	C3	C1	C4	137.238
C3	C1	C5	137.238	C3	C2	H6	117.681
C3	C2	H7	117.681	C4	C1	C5	62.072
C4	C5	H12	117.681	C4	C5	H13	117.681
C5	C4	H10	117.681	C5	C4	H11	117.681
H6	C2	H7	114.413	H8	C3	H9	114.413
H10	C4	H11	114.413	H12	C5	H13	114.413

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.681
2	C	-0.425
3	C	-0.425
4	C	-0.425
5	C	-0.425
6	H	0.127
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)